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Store simulation duration in json output #290

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Jun 17, 2020
Merged

Store simulation duration in json output #290

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53 changes: 32 additions & 21 deletions src/faunus.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -12,6 +12,7 @@
#include <spdlog/sinks/stdout_color_sinks.h>
#include <iomanip>
#include <unistd.h>
#include <chrono>

#ifdef ENABLE_SID
#include "cppsid.h"
Expand All @@ -37,7 +38,7 @@ using namespace std;
static const char USAGE[] =
R"(Faunus - the Monte Carlo code you're looking for!

http://github.com/mlund/faunus
https://faunus.readthedocs.io

Usage:
faunus [-q] [--verbosity <N>] [--nobar] [--nopfx] [--notips] [--nofun] [--state=<file>] [--input=<file>] [--output=<file>]
Expand Down Expand Up @@ -73,6 +74,9 @@ int main(int argc, char **argv) {
using namespace Faunus::MPI;
bool quiet = false, nofun = true; // conservative defaults
try {

auto starting_time = std::chrono::steady_clock::now(); // used to time the simulation

std::string version = "Faunus";
#ifdef GIT_LATEST_TAG
version += " "s + QUOTE(GIT_LATEST_TAG);
Expand Down Expand Up @@ -131,8 +135,7 @@ int main(int argc, char **argv) {

// --input
json json_in;
auto input = args["--input"].asString();
if (input == "/dev/stdin") {
if (auto input = args["--input"].asString(); input == "/dev/stdin") {
std::cin >> json_in;
} else {
if (prefix) {
Expand All @@ -152,22 +155,23 @@ int main(int argc, char **argv) {
std::string suffix = state.substr(state.find_last_of(".") + 1);
bool binary = (suffix == "ubj");
auto mode = std::ios::in;
if (binary)
if (binary) {
mode = std::ifstream::ate | std::ios::binary; // ate = open at end
}
f.open(state, mode);
if (f) {
json json_state;
json j;
faunus_logger->info("loading state file {}", state);
if (binary) {
size_t size = f.tellg(); // get file size
std::vector<std::uint8_t> v(size / sizeof(std::uint8_t));
f.seekg(0, f.beg); // go back to start
f.read((char *)v.data(), size);
json_state = json::from_ubjson(v);
j = json::from_ubjson(v);
} else {
f >> json_state;
f >> j;
}
sim.restore(json_state);
sim.restore(j);
} else {
throw std::runtime_error("state file error: " + state);
}
Expand All @@ -176,9 +180,9 @@ int main(int argc, char **argv) {
// warn if initial system has a net charge
{
auto p = sim.space().activeParticles();
double system_charge = Faunus::monopoleMoment(p.begin(), p.end());
if (std::fabs(system_charge) > 0)
if (double system_charge = Faunus::monopoleMoment(p.begin(), p.end()); std::fabs(system_charge) > 0) {
faunus_logger->warn("non-zero system charge of {}e", system_charge);
}
}

Analysis::CombinedAnalysis analysis(json_in.at("analysis"), sim.space(), sim.pot());
Expand All @@ -205,25 +209,32 @@ int main(int argc, char **argv) {
}

faunus_logger->log((sim.drift() < 1E-9) ? spdlog::level::info : spdlog::level::warn,
"relative drift = {}", sim.drift());
"relative energy drift = {}", sim.drift());

// --output
std::ofstream f(Faunus::MPI::prefix + args["--output"].asString());
if (f) {
json json_out;
Faunus::to_json(json_out, sim);
json_out["relative drift"] = sim.drift();
json_out["analysis"] = analysis;
if (std::ofstream file(Faunus::MPI::prefix + args["--output"].asString()); file) {
json j;
Faunus::to_json(j, sim);
j["relative drift"] = sim.drift();
j["analysis"] = analysis;
if (mpi.nproc() > 1) {
json_out["mpi"] = mpi;
j["mpi"] = mpi;
}
#ifdef GIT_COMMIT_HASH
json_out["git revision"] = GIT_COMMIT_HASH;
j["git revision"] = GIT_COMMIT_HASH;
#endif
#ifdef __VERSION__
json_out["compiler"] = __VERSION__;
j["compiler"] = __VERSION__;
#endif
f << std::setw(4) << json_out << endl;

{ // report on total simulation time
using namespace std::chrono;
auto ending_time = steady_clock::now();
auto secs = duration_cast<seconds>(ending_time - starting_time).count();
j["simulation time"] = {{"in minutes", secs / 60.0}, {"in seconds", secs}};
}

file << std::setw(4) << j << std::endl;
}
}

Expand Down